============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 5.516 11.253 -1.120 -99.200 -91.000 PHE 8 1.000 -12.198 -1.027 -1.644 -99.200 -91.000 TRP 13 1.040 -2.860 -8.522 -3.865 -99.200 -91.000 TRP6 13 1.020 -2.958 -6.446 -5.057 -99.200 -91.000 PHE 18 1.000 0.735 -8.981 -4.163 -99.200 -91.000 PHE 36 1.000 4.919 -1.597 0.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k72A9 TYR 1 HA 0.01 -0.10 0.22 -0.75 4.56 3.93 2k72A9 TYR 1 HB2 0.01 0.07 -0.02 -0.04 3.06 3.08 2k72A9 TYR 1 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 2k72A9 TYR 1 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2k72A9 TYR 1 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79 2k72A9 GLY 2 H 0.02 0.03 0.08 -0.55 8.43 8.01 2k72A9 GLY 2 HA2 -0.10 0.03 0.40 -0.51 4.01 3.83 2k72A9 GLY 2 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 2k72A9 CYS 3 H -0.03 0.15 0.17 -0.55 8.50 8.23 2k72A9 CYS 3 HA 0.06 0.18 0.79 -0.75 4.58 4.86 2k72A9 CYS 3 HB2 0.09 -0.07 -0.06 -0.04 2.97 2.90 2k72A9 CYS 3 HB3 0.12 0.18 -0.20 -0.04 2.97 3.04 2k72A9 LEU 4 H 0.04 0.36 0.12 -0.55 8.37 8.33 2k72A9 LEU 4 HA -0.00 0.00 0.55 -0.75 4.35 4.15 2k72A9 LEU 4 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.64 2k72A9 LEU 4 HB3 -0.01 0.09 -0.36 -0.04 1.64 1.32 2k72A9 LEU 4 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 2k72A9 LEU 4 HD13 -0.03 0.05 -0.17 -0.04 0.93 0.74 2k72A9 LEU 4 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 2k72A9 ASP 5 H -0.04 0.07 0.18 -0.55 8.40 8.06 2k72A9 ASP 5 HA 0.01 0.16 0.76 -0.75 4.63 4.79 2k72A9 ASP 5 HB2 -0.13 -0.11 0.12 -0.04 2.71 2.56 2k72A9 ASP 5 HB3 -0.07 -0.11 0.21 -0.04 2.70 2.69 2k72A9 ARG 6 H 0.01 0.53 0.34 -0.55 8.46 8.79 2k72A9 ARG 6 HA -0.04 0.18 0.78 -0.75 4.34 4.50 2k72A9 ARG 6 HB2 0.06 -0.08 0.26 -0.04 1.90 2.09 2k72A9 ARG 6 HB3 0.03 -0.06 0.18 -0.04 1.80 1.91 2k72A9 ARG 6 HG2 0.01 0.11 -0.10 -0.04 1.67 1.65 2k72A9 ARG 6 HG3 0.04 0.13 0.17 -0.04 1.67 1.97 2k72A9 ARG 6 HD2 0.01 -0.04 0.09 -0.04 3.22 3.24 2k72A9 ARG 6 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 2k72A9 ILE 7 H -0.11 -0.03 -0.11 -0.55 8.25 7.44 2k72A9 ILE 7 HA -0.06 0.31 0.79 -0.75 4.18 4.46 2k72A9 ILE 7 HB -0.24 -0.35 0.15 -0.04 1.89 1.41 2k72A9 ILE 7 HG12 0.07 0.11 -0.41 -0.04 1.49 1.23 2k72A9 ILE 7 HG13 0.05 -0.08 -0.12 -0.04 1.21 1.01 2k72A9 ILE 7 HG23 -0.01 0.06 0.06 -0.04 0.93 1.00 2k72A9 ILE 7 HD13 0.31 0.01 -0.07 -0.04 0.88 1.09 2k72A9 PHE 8 H -0.10 0.08 0.18 -0.55 8.34 7.94 2k72A9 PHE 8 HA -0.12 0.21 0.80 -0.75 4.62 4.75 2k72A9 PHE 8 HB2 -0.10 0.01 -0.07 -0.04 3.15 2.94 2k72A9 PHE 8 HB3 -0.12 0.02 0.08 -0.04 3.06 3.00 2k72A9 PHE 8 HD2 -0.06 -0.06 -0.01 -0.04 7.28 7.11 2k72A9 PHE 8 HE2 -0.03 0.01 -0.00 -0.04 7.38 7.31 2k72A9 PHE 8 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 2k72A9 VAL 9 H -0.41 0.03 0.14 -0.55 8.24 7.46 2k72A9 VAL 9 HA -0.33 0.23 0.67 -0.75 4.13 3.95 2k72A9 VAL 9 HB -0.73 0.06 0.16 -0.04 2.12 1.57 2k72A9 VAL 9 HG13 -0.29 0.03 0.01 -0.04 0.97 0.68 2k72A9 VAL 9 HG23 -2.25 -0.01 -0.06 -0.04 0.95 -1.41 2k72A9 CYS 10 H -0.30 0.11 -0.55 -0.55 8.50 7.21 2k72A9 CYS 10 HA -0.03 0.03 0.34 -0.75 4.58 4.16 2k72A9 CYS 10 HB2 -0.06 0.07 0.03 -0.04 2.97 2.97 2k72A9 CYS 10 HB3 0.03 0.01 0.02 -0.04 2.97 2.99 2k72A9 THR 11 H -0.08 0.19 -0.21 -0.55 8.28 7.63 2k72A9 THR 11 HA -0.00 0.07 0.28 -0.75 4.39 3.99 2k72A9 THR 11 HB -0.02 0.01 0.09 -0.04 4.32 4.36 2k72A9 THR 11 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.02 2k72A9 SER 12 H -0.18 0.07 -0.44 -0.55 8.46 7.36 2k72A9 SER 12 HA -0.03 0.09 0.38 -0.75 4.49 4.18 2k72A9 SER 12 HB2 -0.35 0.09 0.19 -0.04 3.95 3.84 2k72A9 SER 12 HB3 -0.11 0.02 -0.01 -0.04 3.93 3.78 2k72A9 TRP 13 H -0.21 0.48 -0.02 -0.55 7.97 7.68 2k72A9 TRP 13 HA -0.32 0.07 0.41 -0.75 4.62 4.02 2k72A9 TRP 13 HB2 -0.14 0.04 0.23 -0.04 3.23 3.32 2k72A9 TRP 13 HB3 -0.17 -0.09 -0.00 -0.04 3.23 2.93 2k72A9 TRP 13 HD1 -0.61 0.03 -0.11 -0.04 7.22 6.50 2k72A9 TRP 13 HE1 -0.38 0.05 -0.03 -0.04 10.20 9.80 2k72A9 TRP 13 HE3 0.02 -0.03 -0.05 -0.04 7.59 7.49 2k72A9 TRP 13 HZ2 -0.06 0.07 -0.03 -0.04 7.44 7.37 2k72A9 TRP 13 HZ3 0.07 -0.05 -0.07 -0.04 7.13 7.03 2k72A9 TRP 13 HH2 0.03 0.07 -0.06 -0.04 7.19 7.19 2k72A9 ALA 14 H 0.22 0.70 0.05 -0.55 8.40 8.83 2k72A9 ALA 14 HA 0.19 -0.15 0.34 -0.75 4.34 3.97 2k72A9 ALA 14 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 2k72A9 ARG 15 H 0.11 0.24 -1.07 -0.55 8.46 7.20 2k72A9 ARG 15 HA 0.06 0.07 0.58 -0.75 4.34 4.29 2k72A9 ARG 15 HB2 0.04 0.11 0.13 -0.04 1.90 2.14 2k72A9 ARG 15 HB3 0.06 0.20 0.15 -0.04 1.80 2.16 2k72A9 ARG 15 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 2k72A9 ARG 15 HG3 0.04 -0.01 0.17 -0.04 1.67 1.83 2k72A9 ARG 15 HD2 0.04 0.01 0.14 -0.04 3.22 3.37 2k72A9 ARG 15 HD3 0.02 -0.02 0.04 -0.04 3.22 3.23 2k72A9 LYS 16 H 0.17 0.59 -0.16 -0.55 8.42 8.46 2k72A9 LYS 16 HA 0.09 0.22 0.88 -0.75 4.32 4.76 2k72A9 LYS 16 HB2 0.22 -0.00 0.14 -0.04 1.87 2.19 2k72A9 LYS 16 HB3 0.15 -0.05 0.16 -0.04 1.79 2.02 2k72A9 LYS 16 HG2 0.10 0.04 -0.45 -0.04 1.46 1.11 2k72A9 LYS 16 HG3 0.12 -0.06 -0.03 -0.04 1.46 1.44 2k72A9 LYS 16 HD2 0.08 0.02 0.13 -0.04 1.69 1.88 2k72A9 LYS 16 HD3 0.06 0.02 -0.02 -0.04 1.68 1.71 2k72A9 LYS 16 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 2k72A9 LYS 16 HE3 0.09 -0.04 0.01 -0.04 2.99 3.01 2k72A9 GLY 17 H 0.14 0.28 -0.10 -0.55 8.43 8.20 2k72A9 GLY 17 HA2 0.10 0.07 0.32 -0.51 4.01 3.99 2k72A9 GLY 17 HA3 0.08 0.17 0.58 -0.51 4.01 4.33 2k72A9 PHE 18 H 0.32 0.41 -0.14 -0.55 8.34 8.37 2k72A9 PHE 18 HA -0.04 0.03 0.27 -0.75 4.62 4.12 2k72A9 PHE 18 HB2 0.14 0.26 -0.04 -0.04 3.15 3.47 2k72A9 PHE 18 HB3 0.13 -0.03 -0.26 -0.04 3.06 2.87 2k72A9 PHE 18 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.98 2k72A9 PHE 18 HE2 -0.88 0.02 -0.02 -0.04 7.38 6.47 2k72A9 PHE 18 HZ -0.73 0.06 -0.01 -0.04 7.32 6.60 2k72A9 CYS 19 H 0.21 0.09 -0.56 -0.55 8.50 7.69 2k72A9 CYS 19 HA 0.50 0.04 0.33 -0.75 4.58 4.70 2k72A9 CYS 19 HB2 0.12 0.03 -0.05 -0.04 2.97 3.03 2k72A9 CYS 19 HB3 0.13 0.13 0.07 -0.04 2.97 3.25 2k72A9 ASP 20 H 0.05 0.43 -0.68 -0.55 8.40 7.65 2k72A9 ASP 20 HA 0.03 0.26 0.88 -0.75 4.63 5.05 2k72A9 ASP 20 HB2 0.02 0.05 0.26 -0.04 2.71 2.99 2k72A9 ASP 20 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 2k72A9 VAL 21 H -0.04 0.26 0.18 -0.55 8.24 8.09 2k72A9 VAL 21 HA -0.10 0.08 0.39 -0.75 4.13 3.75 2k72A9 VAL 21 HB -0.11 0.03 0.03 -0.04 2.12 2.02 2k72A9 VAL 21 HG13 -0.03 0.02 0.09 -0.04 0.97 1.01 2k72A9 VAL 21 HG23 -0.08 -0.01 0.04 -0.04 0.95 0.86 2k72A9 ARG 22 H -0.33 0.11 -0.23 -0.55 8.46 7.45 2k72A9 ARG 22 HA -0.48 0.19 0.74 -0.75 4.34 4.04 2k72A9 ARG 22 HB2 -1.89 0.00 0.13 -0.04 1.90 0.10 2k72A9 ARG 22 HB3 -1.99 -0.09 0.14 -0.04 1.80 -0.17 2k72A9 ARG 22 HG2 -0.49 -0.05 -0.25 -0.04 1.67 0.84 2k72A9 ARG 22 HG3 -0.99 -0.00 -0.03 -0.04 1.67 0.61 2k72A9 ARG 22 HD2 -0.24 -0.01 -0.02 -0.04 3.22 2.91 2k72A9 ARG 22 HD3 -0.60 -0.02 0.02 -0.04 3.22 2.58 2k72A9 GLN 23 H -0.21 0.23 -0.72 -0.55 8.47 7.22 2k72A9 GLN 23 HA -0.12 -0.09 0.27 -0.75 4.36 3.66 2k72A9 GLN 23 HB2 -0.31 -0.01 0.03 -0.04 2.15 1.82 2k72A9 GLN 23 HB3 -0.04 0.05 -0.37 -0.04 2.02 1.61 2k72A9 GLN 23 HG2 -0.12 0.19 0.02 -0.04 2.40 2.45 2k72A9 GLN 23 HG3 -0.22 -0.27 -0.20 -0.04 2.39 1.67 2k72A9 GLN 23 HE21 -0.09 0.00 -0.04 -0.04 6.97 6.80 2k72A9 GLN 23 HE22 -0.11 -0.02 -0.05 -0.04 7.69 7.47 2k72A9 ARG 24 H -0.27 0.11 -0.90 -0.55 8.46 6.85 2k72A9 ARG 24 HA -0.24 0.09 0.39 -0.75 4.34 3.82 2k72A9 ARG 24 HB2 -0.18 0.02 0.01 -0.04 1.90 1.72 2k72A9 ARG 24 HB3 -0.18 -0.00 -0.05 -0.04 1.80 1.53 2k72A9 ARG 24 HG2 -0.14 0.02 0.08 -0.04 1.67 1.59 2k72A9 ARG 24 HG3 -0.12 -0.00 0.01 -0.04 1.67 1.52 2k72A9 ARG 24 HD2 -0.12 -0.01 -0.10 -0.04 3.22 2.95 2k72A9 ARG 24 HD3 -0.10 0.00 0.06 -0.04 3.22 3.15 2k72A9 LEU 25 H -0.29 1.03 -0.18 -0.55 8.37 8.38 2k72A9 LEU 25 HA -0.11 0.20 0.75 -0.75 4.35 4.43 2k72A9 LEU 25 HB2 -0.27 0.04 0.05 -0.04 1.64 1.42 2k72A9 LEU 25 HB3 -0.36 -0.09 0.19 -0.04 1.64 1.34 2k72A9 LEU 25 HG -0.14 -0.10 -0.22 -0.04 1.64 1.14 2k72A9 LEU 25 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 2k72A9 LEU 25 HD23 -0.26 -0.00 -0.02 -0.04 0.89 0.57 2k72A9 MET 26 H -0.05 0.26 0.00 -0.55 8.47 8.14 2k72A9 MET 26 HA 0.31 -0.20 0.37 -0.75 4.52 4.24 2k72A9 MET 26 HB2 0.37 0.10 -0.00 -0.04 2.15 2.57 2k72A9 MET 26 HB3 0.59 0.19 -0.11 -0.04 2.03 2.65 2k72A9 MET 26 HG2 0.64 -0.16 0.10 -0.04 2.63 3.16 2k72A9 MET 26 HG3 0.69 0.00 -0.03 -0.04 2.56 3.18 2k72A9 MET 26 HE3 0.51 -0.01 -0.12 -0.04 2.10 2.44 2k72A9 LYS 27 H -0.12 0.32 -0.40 -0.55 8.42 7.66 2k72A9 LYS 27 HA 0.31 -0.08 0.16 -0.75 4.32 3.95 2k72A9 LYS 27 HB2 -0.89 0.08 0.07 -0.04 1.87 1.09 2k72A9 LYS 27 HB3 -0.27 0.04 -0.14 -0.04 1.79 1.38 2k72A9 LYS 27 HG2 -0.03 -0.00 -0.14 -0.04 1.46 1.25 2k72A9 LYS 27 HG3 -0.18 0.02 -0.02 -0.04 1.46 1.24 2k72A9 LYS 27 HD2 -0.15 -0.02 -0.06 -0.04 1.69 1.42 2k72A9 LYS 27 HD3 -0.17 0.05 -0.11 -0.04 1.68 1.41 2k72A9 LYS 27 HE2 -0.06 -0.00 -0.14 -0.04 2.99 2.75 2k72A9 LYS 27 HE3 -0.03 0.00 -0.22 -0.04 2.99 2.69 2k72A9 ARG 28 H 0.03 0.49 -0.86 -0.55 8.46 7.57 2k72A9 ARG 28 HA 0.05 0.14 0.71 -0.75 4.34 4.48 2k72A9 ARG 28 HB2 0.02 0.05 0.08 -0.04 1.90 2.02 2k72A9 ARG 28 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 2k72A9 ARG 28 HG2 -0.02 0.00 -0.24 -0.04 1.67 1.37 2k72A9 ARG 28 HG3 -0.05 0.16 -0.07 -0.04 1.67 1.66 2k72A9 ARG 28 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2k72A9 ARG 28 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2k72A9 LEU 29 H 0.14 0.18 0.07 -0.55 8.37 8.22 2k72A9 LEU 29 HA 0.11 0.22 0.89 -0.75 4.35 4.82 2k72A9 LEU 29 HB2 0.38 -0.17 0.09 -0.04 1.64 1.90 2k72A9 LEU 29 HB3 0.25 -0.09 0.00 -0.04 1.64 1.76 2k72A9 LEU 29 HG 0.11 0.03 -0.36 -0.04 1.64 1.38 2k72A9 LEU 29 HD13 0.13 0.01 -0.17 -0.04 0.93 0.85 2k72A9 LEU 29 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 2k72A9 CYS 30 H 0.29 0.08 0.18 -0.55 8.50 8.51 2k72A9 CYS 30 HA 0.10 0.14 0.94 -0.75 4.58 5.01 2k72A9 CYS 30 HB2 0.28 -0.04 -0.02 -0.04 2.97 3.15 2k72A9 CYS 30 HB3 0.33 -0.02 0.22 -0.04 2.97 3.45 2k72A9 PRO 31 HA 0.29 0.10 0.29 -0.51 4.44 4.60 2k72A9 PRO 31 HB2 0.13 -0.05 -0.15 -0.04 2.28 2.17 2k72A9 PRO 31 HB3 0.22 0.29 -0.12 -0.04 2.02 2.37 2k72A9 PRO 31 HG2 0.07 -0.03 -0.32 -0.04 2.03 1.71 2k72A9 PRO 31 HG3 0.11 0.23 -0.19 -0.04 2.03 2.14 2k72A9 PRO 31 HD2 0.06 -0.09 -0.38 -0.04 3.68 3.24 2k72A9 PRO 31 HD3 0.12 0.38 -0.73 -0.04 3.65 3.38 2k72A9 ARG 32 H 0.03 0.07 -0.34 -0.55 8.46 7.68 2k72A9 ARG 32 HA -0.02 0.21 0.41 -0.75 4.34 4.19 2k72A9 ARG 32 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.87 2k72A9 ARG 32 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 2k72A9 ARG 32 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 2k72A9 ARG 32 HG3 -0.02 0.09 0.03 -0.04 1.67 1.73 2k72A9 ARG 32 HD2 -0.02 -0.16 0.08 -0.04 3.22 3.08 2k72A9 ARG 32 HD3 -0.02 0.04 0.05 -0.04 3.22 3.24 2k72A9 SER 33 H -0.00 0.00 -0.16 -0.55 8.46 7.76 2k72A9 SER 33 HA -0.02 0.10 0.30 -0.75 4.49 4.11 2k72A9 SER 33 HB2 0.04 -0.08 0.05 -0.04 3.95 3.91 2k72A9 SER 33 HB3 0.05 -0.02 0.05 -0.04 3.93 3.98 2k72A9 CYS 34 H -0.23 0.06 -0.32 -0.55 8.50 7.47 2k72A9 CYS 34 HA -0.28 0.15 0.56 -0.75 4.58 4.26 2k72A9 CYS 34 HB2 -2.93 0.03 -0.11 -0.04 2.97 -0.08 2k72A9 CYS 34 HB3 -0.80 0.07 0.08 -0.04 2.97 2.28 2k72A9 ASP 35 H -0.24 -0.08 -0.84 -0.55 8.40 6.70 2k72A9 ASP 35 HA -0.07 0.01 0.41 -0.75 4.63 4.22 2k72A9 ASP 35 HB2 -0.11 0.22 0.00 -0.04 2.71 2.78 2k72A9 ASP 35 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.74 2k72A9 PHE 36 H -0.13 0.12 -0.02 -0.55 8.34 7.76 2k72A9 PHE 36 HA 0.03 0.14 0.42 -0.75 4.62 4.45 2k72A9 PHE 36 HB2 0.04 -0.11 0.02 -0.04 3.15 3.07 2k72A9 PHE 36 HB3 0.03 0.05 0.07 -0.04 3.06 3.16 2k72A9 PHE 36 HD2 0.04 0.03 -0.20 -0.04 7.28 7.10 2k72A9 PHE 36 HE2 0.03 -0.05 -0.02 -0.04 7.38 7.31 2k72A9 PHE 36 HZ 0.01 0.01 0.19 -0.04 7.32 7.49 2k72A9 CYS 37 H 0.12 0.01 -0.49 -0.55 8.50 7.59 2k72A9 CYS 37 HA 0.22 0.24 0.51 -0.75 4.58 4.79 2k72A9 CYS 37 HB2 0.19 0.11 -0.06 -0.04 2.97 3.18 2k72A9 CYS 37 HB3 0.12 -0.15 -0.11 -0.04 2.97 2.79